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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)\C=C(\O)/C |
| InChI: | InChI=1/C12H16N2O5S/c1-5(15)4-6(16)13-7-9(17)14-8(11(18)19)12(2,3)20-10(7)14/h4,7-8,10,15H,1-3H3,(H,13,16)(H,18,19)/p-1/b5-4+/t7-,8-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=58.4748 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.327 g/mol | logS: -2.09795 | SlogP: -1.2548 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103793 | Sterimol/B1: 2.45284 | Sterimol/B2: 3.84314 | Sterimol/B3: 4.54523 | |||
| Sterimol/B4: 6.72492 | Sterimol/L: 14.3528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.769 | Positive charged surface: 238.169 | Negative charged surface: 243.658 | Volume: 258.125 | |||
| Hydrophobic surface: 228.751 | Hydrophilic surface: 275.018 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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